methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate

C21H27FN3O5+ — CID 7493911

IUPACmethyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CC[NH+](CCC(=O)Nc2c(C(=O)OC)[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C21H26FN3O5/c1-3-30-20(27)13-6-9-25(10-7-13)11-8-17(26)24-18-15-12-14(22)4-5-16(15)23-19(18)21(28)29-2/h4-5,12-13,23H,3,6-11H2,1-2H3,(H,24,26)/p+1
InChIKeyDIQKBANTAJRHMQ-UHFFFAOYSA-O
MW420.46 g/mol
LogP1.28
Rot. Bonds7

About methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate

methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 7493911) has the molecular formula C21H27FN3O5+ and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
PubChem CID7493911
Molecular FormulaC21H27FN3O5+
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Namemethyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CC[NH+](CCC(=O)Nc2c(C(=O)OC)[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C21H26FN3O5/c1-3-30-20(27)13-6-9-25(10-7-13)11-8-17(26)24-18-15-12-14(22)4-5-16(15)23-19(18)21(28)29-2/h4-5,12-13,23H,3,6-11H2,1-2H3,(H,24,26)/p+1
InChIKeyDIQKBANTAJRHMQ-UHFFFAOYSA-O
XLogP1.28
TPSA101.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
CID 2002434
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328
methyl 3-[(2-chloroacetyl)amino]-5-fluoro-1H-indole-2-carboxylate
CID 934562
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate
CID 4269929
methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7196040
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
CID 7530140
methyl 3-[3-(4-benzylpiperazin-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4678245
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
methyl 3-[[2-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]amino]-5-methyl-1H-indole-2-carboxylate
CID 2025417
ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate (CID 7493911) is methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate is CCOC(=O)C1CC[NH+](CCC(=O)Nc2c(C(=O)OC)[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is DIQKBANTAJRHMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26FN3O5/c1-3-30-20(27)13-6-9-25(10-7-13)11-8-17(26)24-18-15-12-14(22)4-5-16(15)23-19(18)21(28)29-2/h4-5,12-13,23H,3,6-11H2,1-2H3,(H,24,26)/p+1.
What are the key properties of methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate?
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 7493911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).